N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide

C23H45N4O3+ — CID 23579898

IUPACN-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide
SMILESCCCCCCC(=O)NCC[N+]1(CCNC(=O)CCCCCC)CCNC(=O)C1C
InChIInChI=1S/C23H44N4O3/c1-4-6-8-10-12-21(28)24-14-17-27(19-16-26-23(30)20(27)3)18-15-25-22(29)13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H2-,24,25,26,28,29,30)/p+1
InChIKeyKKKHHDMWFBOPNC-UHFFFAOYSA-O
MW425.64 g/mol
LogP2.49
Rot. Bonds16

About N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide

N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide (PubChem CID 23579898) has the molecular formula C23H45N4O3+ and a molecular weight of 425.64 g/mol. Its IUPAC name is N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide.

Molecular Properties

Compound NameN-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide
PubChem CID23579898
Molecular FormulaC23H45N4O3+
Molecular Weight425.64 g/mol
Exact Mass425.35
IUPAC NameN-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide
SMILESCCCCCCC(=O)NCC[N+]1(CCNC(=O)CCCCCC)CCNC(=O)C1C
InChIInChI=1S/C23H44N4O3/c1-4-6-8-10-12-21(28)24-14-17-27(19-16-26-23(30)20(27)3)18-15-25-22(29)13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H2-,24,25,26,28,29,30)/p+1
InChIKeyKKKHHDMWFBOPNC-UHFFFAOYSA-O
XLogP2.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide?
The IUPAC name of N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide (CID 23579898) is N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide.
What is the SMILES notation for N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide?
The canonical SMILES for N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide is CCCCCCC(=O)NCC[N+]1(CCNC(=O)CCCCCC)CCNC(=O)C1C.
What is the InChIKey of N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide?
The InChIKey is KKKHHDMWFBOPNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H44N4O3/c1-4-6-8-10-12-21(28)24-14-17-27(19-16-26-23(30)20(27)3)18-15-25-22(29)13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H2-,24,25,26,28,29,30)/p+1.
What are the key properties of N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide?
N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide has a molecular weight of 425.64 g/mol, XLogP of 2.49, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide is sourced from PubChem (CID 23579898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).